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[ CAS No. 1004-38-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1004-38-2
Chemical Structure| 1004-38-2
Structure of 1004-38-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1004-38-2 ]

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Product Details of [ 1004-38-2 ]

CAS No. :1004-38-2 MDL No. :MFCD00006100
Formula : C4H7N5 Boiling Point : No data available
Linear Structure Formula :C4HN2(NH2)3 InChI Key :JTTIOYHBNXDJOD-UHFFFAOYSA-N
M.W : 125.13 Pubchem ID :13863
Synonyms :

Calculated chemistry of [ 1004-38-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 35.25
TPSA : 103.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.41
Log Po/w (XLOGP3) : -0.84
Log Po/w (WLOGP) : -0.75
Log Po/w (MLOGP) : -1.87
Log Po/w (SILICOS-IT) : -1.08
Consensus Log Po/w : -0.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.58
Solubility : 32.9 mg/ml ; 0.263 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 17.3 mg/ml ; 0.138 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.53
Solubility : 36.7 mg/ml ; 0.293 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 1004-38-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1004-38-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1004-38-2 ]

[ 1004-38-2 ] Synthesis Path-Downstream   1~19

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  • [ 14848-68-1 ]
  • [ 20739-02-0 ]
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  • [ 10327-01-2 ]
  • [ 17752-59-9 ]
  • 9
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  • [ 333-20-0 ]
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  • 11
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  • [ 100-34-5 ]
  • [ 2227-25-0 ]
  • 12
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  • [ 108-24-7 ]
  • <i>N</i>,<i>N</i>',<i>N</i>''-pyrimidine-2,4,6-triyl-tris-acetamide [ No CAS ]
  • 13
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  • [ 120-46-7 ]
  • [ 20732-44-9 ]
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  • 18
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  • 19
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  • [ 24867-36-5 ]
YieldReaction ConditionsOperation in experiment
94% With nitric acid; In acetic anhydride; at 15℃; for 3h; (1) At 15C, 6 ml of fuming nitric acid was slowly added dropwise to 6 ml of acetic anhydride. 2g (16 mmol) of <strong>[1004-38-2]2,4,6-triaminopyrimidine</strong> was added to the mixed acid in several batches. After the addition, the reaction was completed. The system was reacted at this temperature for 3 h. The reaction solution was poured into ice water, and the solid was suction filtered and dried to obtain 2,4,6-triamino-5-nitropyrimidine in a yield of 94%
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